University of Illinois Urbana-Champaign

High Accuracy Molecular Structures

Sahoo, Nitai Prasad

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MI08_1.pptx
6201.pdf

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https://hdl.handle.net/2142/116680

Description

Title
High Accuracy Molecular Structures
Author(s)
Sahoo, Nitai Prasad
Contributor(s)
Stanton, John F.
Issue Date
2022-06-20
Keyword(s)
Structure determination
Abstract
Molecular structures determine spectroscopic parameters that allow molecular identification and reveal qualitative information about bonding and energetics. Over the years, a number of distinct operational definitions of molecular structure (bond lengths and bond angles) have emerged and some confusion often exists when theoreticians and experimentalists debate “a bond length”. Here I briefly review the practical value of accurate molecular structures and survey existing experimental and theoretical methods for determining them. I place particular emphasis on the Kraitchman $r_{s}$ substitution structure, the computationally obtained $r_e$ structure and the semi-experimental $r_e^{SE}$ structure. Ultimately, the most satisfactory method for determining very high-accuracy structures today is a mixed experimental-theoretical approach that uses data from microwave spectroscopy and quantum-chemical calculations. After discussing that, I talk in detail about a different approach to obtaining Kraitchman substitution structures that we have recently employed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116680
DOI
https://doi.org/10.15278/isms.2022.MI08
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY